4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline

C12H12BrN3O — CID 113281173

IUPAC4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline
SMILESNc1ccc(Br)c(-c2nc(C3CCC3)no2)c1
InChIInChI=1S/C12H12BrN3O/c13-10-5-4-8(14)6-9(10)12-15-11(16-17-12)7-2-1-3-7/h4-7H,1-3,14H2
InChIKeyGJVXGROEQPNNHQ-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.35
Rot. Bonds2

About 4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline

4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline (PubChem CID 113281173) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline.

Molecular Properties

Compound Name4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline
PubChem CID113281173
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline
SMILESNc1ccc(Br)c(-c2nc(C3CCC3)no2)c1
InChIInChI=1S/C12H12BrN3O/c13-10-5-4-8(14)6-9(10)12-15-11(16-17-12)7-2-1-3-7/h4-7H,1-3,14H2
InChIKeyGJVXGROEQPNNHQ-UHFFFAOYSA-N
XLogP3.35
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115296591
3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline
CID 64982375
2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline
CID 107813765
2-bromo-4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline
CID 65391085
3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)naphthalen-2-amine
CID 60921785
4-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)pyridin-3-amine
CID 64982482
4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703407
4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 115296534
2-bromo-6-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63113320
2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline
CID 80609645
2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluoroaniline
CID 80609851
3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65392148

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline?
The IUPAC name of 4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline (CID 113281173) is 4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline.
What is the SMILES notation for 4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline?
The canonical SMILES for 4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline is Nc1ccc(Br)c(-c2nc(C3CCC3)no2)c1.
What is the InChIKey of 4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline?
The InChIKey is GJVXGROEQPNNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c13-10-5-4-8(14)6-9(10)12-15-11(16-17-12)7-2-1-3-7/h4-7H,1-3,14H2.
What are the key properties of 4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline?
4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline has a molecular weight of 294.15 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline is sourced from PubChem (CID 113281173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).